Structure of PDB 5bt3 Chain A Binding Site BS01

Receptor Information
>5bt3 Chain A (length=114) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKSPM
DLSTIKRKLDTGQYQEPWQYVDDIWLMFNNAWLYNRKTSRVYKYCSKLSE
VFEQEIDPVMQSLG
Ligand information
Ligand ID2LO
InChIInChI=1S/C28H33ClN4O3/c1-18(32-11-13-35-14-12-32)17-33-25-8-7-22(28-19(2)31-36-20(28)3)16-24(25)30-27(33)10-6-21-5-9-26(34-4)23(29)15-21/h5,7-9,15-16,18H,6,10-14,17H2,1-4H3/t18-/m0/s1
InChIKeyGEPYBHCJBORHCE-SFHVURJKSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1c(OC)ccc(c1)CCc4nc3cc(c2c(onc2C)C)ccc3n4CC(N5CCOCC5)C
OpenEye OEToolkits 1.7.6Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C[C@H](C)N4CCOCC4)CCc5ccc(c(c5)Cl)OC
CACTVS 3.385COc1ccc(CCc2nc3cc(ccc3n2C[CH](C)N4CCOCC4)c5c(C)onc5C)cc1Cl
CACTVS 3.385COc1ccc(CCc2nc3cc(ccc3n2C[C@H](C)N4CCOCC4)c5c(C)onc5C)cc1Cl
OpenEye OEToolkits 1.7.6Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CC(C)N4CCOCC4)CCc5ccc(c(c5)Cl)OC
FormulaC28 H33 Cl N4 O3
Name2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(morpholin-4-yl)propyl]-1H-benzimidazole
ChEMBLCHEMBL3622373
DrugBank
ZINCZINC000096170456
PDB chain5bt3 Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5bt3 Crystal structure of EP300 bromodomain in complex with a 3,5-dimethylisoxazol ligand
Resolution1.05 Å
Binding residue
(original residue number in PDB)		P1074 Q1077 V1079 L1084 R1137 V1138 Y1141
Binding residue
(residue number reindexed from 1)		P27 Q30 V32 L37 R90 V91 Y94
Annotation score1
Binding affinityBindingDB: Kd=31847134nM,IC50=230nM
Enzymatic activity
Enzyme Commision number 2.3.1.-
2.3.1.48: histone acetyltransferase.
Gene Ontology
Molecular Function
GO:0004402 histone acetyltransferase activity
Biological Process
GO:0006355 regulation of DNA-templated transcription

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Molecular Function
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Biological Process
External links
PDB RCSB:5bt3, PDBe:5bt3, PDBj:5bt3
PDBsum5bt3
PubMed
UniProtQ09472|EP300_HUMAN Histone acetyltransferase p300 (Gene Name=EP300)

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